GENERAL INFO

Title: 000214128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1098.75775228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3308 0.5984 1.5033 1.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4121 -149.5807 -156.9714 3.9902 1.4037 2.1858

JOB |

Energies

Energy Value Units
SCF Done: -1098.75776941 Eh
Zero-point correction 0.485017 Eh
Thermal correction to Energy 0.512488 Eh
Thermal correction to Enthalpy 0.513432 Eh
Thermal correction to Gibbs Free Energy 0.423381 Eh
Sum of electronic and zero-point Energies -1098.272752 Eh
Sum of electronic and thermal Energies -1098.245282 Eh
Sum of electronic and thermal Enthalpies -1098.244337 Eh
Sum of electronic and thermal Free Energies -1098.334388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3926 -0.7431 1.4208 1.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4392 -148.1702 -157.3623 4.5697 -0.8942 -1.3283

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